1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

C21H31IN4O3 — CID 111400058

About 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111400058) has the molecular formula C21H31IN4O3 and a molecular weight of 514.41 g/mol. Its IUPAC name is 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111400058
• Molecular Formula: C21H31IN4O3
• Molecular Weight: 514.41 g/mol
• Exact Mass: 514.14
• IUPAC Name: 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCc1ccco1)NCc1ccc(N2CCOCC2)cc1.I
• InChI: InChI=1S/C21H30N4O3.HI/c1-22-21(23-9-3-12-27-17-20-4-2-13-28-20)24-16-18-5-7-19(8-6-18)25-10-14-26-15-11-25;/h2,4-8,13H,3,9-12,14-17H2,1H3,(H2,22,23,24);1H
• InChIKey: XMILXKCOBZGLTN-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 71.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.41
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (CID 111400058) is 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCCOCc1ccco1)NCc1ccc(N2CCOCC2)cc1.I.

What is the InChIKey of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?

The InChIKey is XMILXKCOBZGLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3.HI/c1-22-21(23-9-3-12-27-17-20-4-2-13-28-20)24-16-18-5-7-19(8-6-18)25-10-14-26-15-11-25;/h2,4-8,13H,3,9-12,14-17H2,1H3,(H2,22,23,24);1H.

What are the key properties of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?

1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 514.41 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111400058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).